1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate

C15H26N2O3 — CID 155354576

IUPAC1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C12CC3CC(C)(CC(CCN)(C3)C1)C2
InChIInChI=1S/C15H26N2O3/c1-11(20-17(18)19)15-7-12-5-13(2,9-15)8-14(6-12,10-15)3-4-16/h11-12H,3-10,16H2,1-2H3
InChIKeyZXUPZVROEYFYSF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.91
Rot. Bonds5

About 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate

1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate (PubChem CID 155354576) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
PubChem CID155354576
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C12CC3CC(C)(CC(CCN)(C3)C1)C2
InChIInChI=1S/C15H26N2O3/c1-11(20-17(18)19)15-7-12-5-13(2,9-15)8-14(6-12,10-15)3-4-16/h11-12H,3-10,16H2,1-2H3
InChIKeyZXUPZVROEYFYSF-UHFFFAOYSA-N
XLogP2.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-aminoethyl)-5,7-dimethyl-1-adamantyl]ethyl nitrate;hydrochloride
CID 156632322
1-[3-(2-aminoethyl)-5,7-dipropyl-1-adamantyl]ethyl nitrate
CID 155645179
2-[(1R,3R,5R,7R)-3-(aminomethyl)-5-methyl-1-adamantyl]ethanamine
CID 98064934
[3-(2-aminoethyl)-5-ethyl-1-adamantyl]methyl nitrate
CID 155354624
1-[3-(2-aminoethyl)-7-ethyl-1-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 155354768
1-[1-(aminomethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]nonanyl]ethyl nitrate
CID 138666373
1-[5-(2-aminoethyl)-3,7-dimethyl-7-phenyl-3-bicyclo[3.3.1]non-1-enyl]ethyl nitrate
CID 138665978
[1-[3-(aminomethyl)-5-propyl-1-adamantyl]-3-nitrooxypropan-2-yl] nitrate
CID 155645135
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
3-(1-nitrooxyethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 178027631
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
N-[2-(3,5-dimethyl-1-adamantyl)ethyl]-2-methylpropan-1-amine
CID 79986614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate?
The IUPAC name of 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate (CID 155354576) is 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate.
What is the SMILES notation for 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate?
The canonical SMILES for 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate is CC(O[N+](=O)[O-])C12CC3CC(C)(CC(CCN)(C3)C1)C2.
What is the InChIKey of 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate?
The InChIKey is ZXUPZVROEYFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(20-17(18)19)15-7-12-5-13(2,9-15)8-14(6-12,10-15)3-4-16/h11-12H,3-10,16H2,1-2H3.
What are the key properties of 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate?
1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate has a molecular weight of 282.38 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-5-methyl-1-adamantyl]ethyl nitrate is sourced from PubChem (CID 155354576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).